(3aR,6aS)-5-[3-(2-methyl-1H-indol-1-yl)propanoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 609305
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C(=O)CCn1c(cc2c1cccc2)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)CCn1c(C)cc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-12-8-13-4-2-3-5-15(13)22(12)7-6-16(23)21-9-14-17(24)20-10-19(14,11-21)18(25)26/h2-5,8,14H,6-7,9-11H2,1H3,(H,20,24)(H,25,26)/t14-,19+/m0/s1
• InChIKey: LXHYPYMRUFSMHV-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[3-(2-methyl-1H-indol-1-yl)propanoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[3-(2-methylindol-1-yl)propanoyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[3-(2-methyl-1H-indol-1-yl)propanoyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0299897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2564068
• LogD (pH = 7.4): -2.9173117
• Log P: 0.22430584
• 摩尔折射率: 94.0366 cm^3
• 极化性: 37.192337 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.63
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 4